2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid

C26H28FN3O5 — CID 122573846

IUPAC2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(CC(=O)O)C(=O)C3(C)C)oc12
InChIInChI=1S/C26H28FN3O5/c1-25(2,3)17-12-18(15-6-8-16(27)9-7-15)28-19-13-20(35-22(17)19)23(33)30-11-10-29(14-21(31)32)24(34)26(30,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,31,32)
InChIKeyTYUWSWSEBUCHEJ-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.08
Rot. Bonds4

About 2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid

2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid (PubChem CID 122573846) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid
PubChem CID122573846
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(CC(=O)O)C(=O)C3(C)C)oc12
InChIInChI=1S/C26H28FN3O5/c1-25(2,3)17-12-18(15-6-8-16(27)9-7-15)28-19-13-20(35-22(17)19)23(33)30-11-10-29(14-21(31)32)24(34)26(30,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,31,32)
InChIKeyTYUWSWSEBUCHEJ-UHFFFAOYSA-N
XLogP4.08
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid (CID 122573846) is 2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid is CC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(CC(=O)O)C(=O)C3(C)C)oc12.
What is the InChIKey of 2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is TYUWSWSEBUCHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-25(2,3)17-12-18(15-6-8-16(27)9-7-15)28-19-13-20(35-22(17)19)23(33)30-11-10-29(14-21(31)32)24(34)26(30,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,31,32).
What are the key properties of 2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid?
2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 481.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 122573846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).